[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(benzylsulfamoyl)benzoate

C18H17F3N2O5S — CID 2096209

IUPAC[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(benzylsulfamoyl)benzoate
SMILESO=C(COC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1)NCC(F)(F)F
InChIInChI=1S/C18H17F3N2O5S/c19-18(20,21)12-22-16(24)11-28-17(25)14-7-4-8-15(9-14)29(26,27)23-10-13-5-2-1-3-6-13/h1-9,23H,10-12H2,(H,22,24)
InChIKeyLYMVOKKMBOPDBQ-UHFFFAOYSA-N
MW430.40 g/mol
LogP2.00
Rot. Bonds8

About [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(benzylsulfamoyl)benzoate

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(benzylsulfamoyl)benzoate (PubChem CID 2096209) has the molecular formula C18H17F3N2O5S and a molecular weight of 430.40 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(benzylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(benzylsulfamoyl)benzoate
PubChem CID2096209
Molecular FormulaC18H17F3N2O5S
Molecular Weight430.40 g/mol
Exact Mass430.08
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(benzylsulfamoyl)benzoate
SMILESO=C(COC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1)NCC(F)(F)F
InChIInChI=1S/C18H17F3N2O5S/c19-18(20,21)12-22-16(24)11-28-17(25)14-7-4-8-15(9-14)29(26,27)23-10-13-5-2-1-3-6-13/h1-9,23H,10-12H2,(H,22,24)
InChIKeyLYMVOKKMBOPDBQ-UHFFFAOYSA-N
XLogP2.00
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.40
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-(propan-2-ylamino)ethyl] 3-(benzylsulfamoyl)benzoate
CID 2431315
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
CID 2116682
[2-(4-acetamidoanilino)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
CID 55313269
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-(benzylsulfamoyl)benzoate
CID 2382502
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(methylsulfonylmethyl)benzoate
CID 8836882
[2-(4-methylphenyl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
CID 25047077
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
CID 2388022
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
CID 29141441
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
CID 16520931
[2-(3,4-dimethylphenyl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
CID 25038980
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-fluorobenzoate
CID 2455236
[2-(2-methoxyphenyl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
CID 16520940

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(benzylsulfamoyl)benzoate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(benzylsulfamoyl)benzoate (CID 2096209) is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(benzylsulfamoyl)benzoate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(benzylsulfamoyl)benzoate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(benzylsulfamoyl)benzoate is O=C(COC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1)NCC(F)(F)F.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(benzylsulfamoyl)benzoate?
The InChIKey is LYMVOKKMBOPDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O5S/c19-18(20,21)12-22-16(24)11-28-17(25)14-7-4-8-15(9-14)29(26,27)23-10-13-5-2-1-3-6-13/h1-9,23H,10-12H2,(H,22,24).
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(benzylsulfamoyl)benzoate?
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(benzylsulfamoyl)benzoate has a molecular weight of 430.40 g/mol, XLogP of 2.00, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(benzylsulfamoyl)benzoate is sourced from PubChem (CID 2096209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).